CID 16131508

Dgtggtgggtgagtgggt

Structural Information

Molecular Formula
C170H211N70O107P17
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C170H211N70O107P17/c1-58-23-224(166(258)219-139(58)242)97-6-63(241)80(315-97)28-299-349(266,267)337-70-13-104(231-48-187-116-129(231)198-156(173)209-145(116)248)322-87(70)35-310-360(288,289)346-78-21-112(239-56-195-124-137(239)206-164(181)217-153(124)256)330-95(78)43-313-362(292,293)344-76-19-110(237-54-193-122-135(237)204-162(179)215-151(122)254)325-90(76)38-307-352(272,273)334-66-9-100(227-26-61(4)142(245)222-169(227)261)317-83(66)31-301-355(278,279)339-71-14-105(232-49-188-117-130(232)199-157(174)210-146(117)249)327-92(71)40-309-358(284,285)338-69-11-102(229-46-185-114-126(171)183-45-184-127(114)229)321-86(69)34-304-359(286,287)342-74-17-108(235-52-191-120-133(235)202-160(177)213-149(120)252)323-88(74)36-305-351(270,271)333-65-8-99(226-25-60(3)141(244)221-168(226)260)318-84(65)32-302-357(282,283)341-73-16-107(234-51-190-119-132(234)201-159(176)212-148(119)251)329-94(73)42-312-364(296,297)347-79-22-113(240-57-196-125-138(240)207-165(182)218-154(125)257)331-96(79)44-314-363(294,295)345-77-20-111(238-55-194-123-136(238)205-163(180)216-152(123)255)326-91(77)39-308-353(274,275)335-67-10-101(228-27-62(5)143(246)223-170(228)262)319-85(67)33-303-356(280,281)340-72-15-106(233-50-189-118-131(233)200-158(175)211-147(118)250)328-93(72)41-311-361(290,291)343-75-18-109(236-53-192-121-134(236)203-161(178)214-150(121)253)324-89(75)37-306-350(268,269)332-64-7-98(225-24-59(2)140(243)220-167(225)259)316-82(64)30-300-354(276,277)336-68-12-103(320-81(68)29-298-348(263,264)265)230-47-186-115-128(230)197-155(172)208-144(115)247/h23-27,45-57,63-113,241H,6-22,28-44H2,1-5H3,(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H2,171,183,184)(H,219,242,258)(H,220,243,259)(H,221,244,260)(H,222,245,261)(H,223,246,262)(H2,263,264,265)(H3,172,197,208,247)(H3,173,198,209,248)(H3,174,199,210,249)(H3,175,200,211,250)(H3,176,201,212,251)(H3,177,202,213,252)(H3,178,203,214,253)(H3,179,204,215,254)(H3,180,205,216,255)(H3,181,206,217,256)(H3,182,207,218,257)
InChIKey
PAAUIDJMPNJKPX-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

5470.876 Da
Monoisotopic Mass

-37.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5471.8833 311.5
[M+Na]+ 5493.8652 311.5
[M-H]- 5469.8687 311.5
[M+NH4]+ 5488.9098 311.5
[M+K]+ 5509.8392 311.5
[M+H-H2O]+ 5453.8733 311.5
[M+HCOO]- 5515.8742 311.5
[M+CH3COO]- 5529.8899 311.5
[M+Na-2H]- 5491.8507 311.5
[M]+ 5470.8755 311.5
[M]- 5470.8765 311.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.